USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 563 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 LYS NZ :NH3+ -126:sc= -2.1! (180deg=-1.6) USER MOD Set 1.2: A 38 ASN : amide:sc= -4.11 X(o=-8.5,f=-8.9!) USER MOD Set 1.3: A 63 MET CE :methyl -148:sc= -2.25 (180deg=-4.13!) USER MOD Single : A 1 MET CE :methyl -158:sc= -0.202 (180deg=-0.756) USER MOD Single : A 1 MET N :NH3+ -166:sc= 0.125 (180deg=-0.187) USER MOD Single : A 5 HIS : no HD1:sc= -8.62! C(o=-8.6!,f=-13!) USER MOD Single : A 6 LYS NZ :NH3+ -115:sc= -0.149 (180deg=-0.962) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.412 USER MOD Single : A 29 GLN : amide:sc= -1.39 X(o=-1.4,f=-0.9) USER MOD Single : A 43 THR OG1 : rot -82:sc= -0.0232 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -1.31 K(o=-1.3,f=0.74) USER MOD Single : A 53 THR OG1 : rot -129:sc= 0.302 USER MOD Single : A 55 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.24) USER MOD Single : A 57 SER OG : rot -170:sc=-0.00282 USER MOD Single : A 64 SER OG : rot -174:sc= 0.00487 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 ASN : amide:sc= -1.63 K(o=-1.6,f=-3.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.267 6.157 15.413 1.00 10.15 N ATOM 2 CA MET A 1 10.156 5.035 14.444 1.00 9.29 C ATOM 3 C MET A 1 8.708 4.827 14.010 1.00 8.34 C ATOM 4 O MET A 1 8.428 4.625 12.829 1.00 7.76 O ATOM 5 CB MET A 1 10.700 3.748 15.067 1.00 9.20 C ATOM 6 CG MET A 1 12.154 3.847 15.499 1.00 10.16 C ATOM 7 SD MET A 1 12.770 2.316 16.225 1.00 10.60 S ATOM 8 CE MET A 1 11.657 2.131 17.617 1.00 10.46 C ATOM 0 H1 MET A 1 11.265 6.434 15.511 1.00 10.15 H new ATOM 0 H2 MET A 1 9.715 6.969 15.069 1.00 10.15 H new ATOM 0 H3 MET A 1 9.899 5.855 16.338 1.00 10.15 H new ATOM 0 HA MET A 1 10.746 5.288 13.563 1.00 9.29 H new ATOM 0 HB2 MET A 1 10.090 3.487 15.932 1.00 9.20 H new ATOM 0 HB3 MET A 1 10.598 2.935 14.348 1.00 9.20 H new ATOM 0 HG2 MET A 1 12.768 4.108 14.637 1.00 10.16 H new ATOM 0 HG3 MET A 1 12.260 4.656 16.222 1.00 10.16 H new ATOM 0 HE1 MET A 1 12.118 1.491 18.369 1.00 10.46 H new ATOM 0 HE2 MET A 1 11.451 3.110 18.051 1.00 10.46 H new ATOM 0 HE3 MET A 1 10.724 1.680 17.279 1.00 10.46 H new ATOM 18 N ASP A 2 7.791 4.878 14.972 1.00 8.30 N ATOM 19 CA ASP A 2 6.372 4.695 14.685 1.00 7.59 C ATOM 20 C ASP A 2 5.876 5.748 13.700 1.00 7.57 C ATOM 21 O ASP A 2 5.188 5.429 12.728 1.00 6.80 O ATOM 22 CB ASP A 2 5.556 4.762 15.977 1.00 7.98 C ATOM 23 CG ASP A 2 5.714 6.089 16.694 1.00 8.24 C ATOM 24 OD1 ASP A 2 4.924 7.013 16.411 1.00 8.51 O ATOM 25 OD2 ASP A 2 6.628 6.203 17.537 1.00 8.43 O1- ATOM 0 H ASP A 2 8.005 5.044 15.955 1.00 8.30 H new ATOM 0 HA ASP A 2 6.242 3.712 14.233 1.00 7.59 H new ATOM 0 HB2 ASP A 2 4.503 4.600 15.747 1.00 7.98 H new ATOM 0 HB3 ASP A 2 5.865 3.955 16.641 1.00 7.98 H new ATOM 30 N TRP A 3 6.231 7.003 13.954 1.00 8.50 N ATOM 31 CA TRP A 3 5.817 8.102 13.090 1.00 8.71 C ATOM 32 C TRP A 3 6.420 7.955 11.696 1.00 8.22 C ATOM 33 O TRP A 3 5.786 8.296 10.700 1.00 7.87 O ATOM 34 CB TRP A 3 6.226 9.444 13.700 1.00 9.94 C ATOM 35 CG TRP A 3 7.645 9.471 14.170 1.00 10.24 C ATOM 36 CD1 TRP A 3 8.102 9.123 15.408 1.00 10.46 C ATOM 37 CD2 TRP A 3 8.795 9.867 13.414 1.00 10.62 C ATOM 38 NE1 TRP A 3 9.465 9.273 15.467 1.00 10.93 N ATOM 39 CE2 TRP A 3 9.914 9.730 14.256 1.00 11.03 C ATOM 40 CE3 TRP A 3 8.987 10.323 12.106 1.00 10.86 C ATOM 41 CZ2 TRP A 3 11.206 10.032 13.832 1.00 11.64 C ATOM 42 CZ3 TRP A 3 10.270 10.622 11.687 1.00 11.49 C ATOM 43 CH2 TRP A 3 11.365 10.476 12.548 1.00 11.85 C ATOM 0 H TRP A 3 6.804 7.284 14.750 1.00 8.50 H new ATOM 0 HA TRP A 3 4.731 8.071 13.001 1.00 8.71 H new ATOM 0 HB2 TRP A 3 6.080 10.231 12.960 1.00 9.94 H new ATOM 0 HB3 TRP A 3 5.568 9.670 14.539 1.00 9.94 H new ATOM 0 HD1 TRP A 3 7.482 8.780 16.223 1.00 10.46 H new ATOM 0 HE1 TRP A 3 10.049 9.076 16.280 1.00 10.93 H new ATOM 0 HE3 TRP A 3 8.148 10.439 11.436 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 12.052 9.920 14.494 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 10.431 10.974 10.679 1.00 11.49 H new ATOM 0 HH2 TRP A 3 12.355 10.719 12.191 1.00 11.85 H new ATOM 54 N ARG A 4 7.646 7.443 11.636 1.00 8.33 N ATOM 55 CA ARG A 4 8.332 7.249 10.363 1.00 8.12 C ATOM 56 C ARG A 4 7.670 6.139 9.551 1.00 6.96 C ATOM 57 O ARG A 4 7.551 6.233 8.327 1.00 6.66 O ATOM 58 CB ARG A 4 9.806 6.914 10.599 1.00 8.77 C ATOM 59 CG ARG A 4 10.600 6.721 9.317 1.00 9.20 C ATOM 60 CD ARG A 4 10.600 7.982 8.468 1.00 9.68 C ATOM 61 NE ARG A 4 11.351 7.806 7.227 1.00 10.56 N ATOM 62 CZ ARG A 4 11.478 8.750 6.297 1.00 11.36 C ATOM 63 NH1 ARG A 4 10.905 9.936 6.463 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 12.180 8.508 5.198 1.00 12.22 N ATOM 0 H ARG A 4 8.184 7.155 12.453 1.00 8.33 H new ATOM 0 HA ARG A 4 8.264 8.178 9.798 1.00 8.12 H new ATOM 0 HB2 ARG A 4 10.263 7.714 11.182 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.872 6.005 11.197 1.00 8.77 H new ATOM 0 HG2 ARG A 4 11.626 6.445 9.561 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.175 5.896 8.745 1.00 9.20 H new ATOM 0 HD2 ARG A 4 9.573 8.261 8.234 1.00 9.68 H new ATOM 0 HD3 ARG A 4 11.031 8.804 9.039 1.00 9.68 H new ATOM 0 HE ARG A 4 11.805 6.907 7.064 1.00 10.56 H new ATOM 0 HH11 ARG A 4 10.364 10.128 7.306 1.00 11.43 H new ATOM 0 HH12 ARG A 4 11.006 10.656 5.747 1.00 11.43 H new ATOM 0 HH21 ARG A 4 12.623 7.599 5.065 1.00 12.22 H new ATOM 0 HH22 ARG A 4 12.277 9.231 4.485 1.00 12.22 H new ATOM 78 N HIS A 5 7.233 5.092 10.239 1.00 6.40 N ATOM 79 CA HIS A 5 6.581 3.967 9.582 1.00 5.38 C ATOM 80 C HIS A 5 5.248 4.409 8.981 1.00 4.78 C ATOM 81 O HIS A 5 4.865 4.005 7.868 1.00 4.11 O ATOM 82 CB HIS A 5 6.367 2.840 10.587 1.00 5.14 C ATOM 83 CG HIS A 5 7.639 2.366 11.218 1.00 5.76 C ATOM 84 ND1 HIS A 5 7.773 2.133 12.572 1.00 6.25 N ATOM 85 CD2 HIS A 5 8.847 2.093 10.672 1.00 6.22 C ATOM 86 CE1 HIS A 5 9.006 1.738 12.829 1.00 6.80 C ATOM 87 NE2 HIS A 5 9.678 1.705 11.694 1.00 6.78 N ATOM 0 H HIS A 5 7.318 4.999 11.251 1.00 6.40 H new ATOM 0 HA HIS A 5 7.218 3.604 8.775 1.00 5.38 H new ATOM 0 HB2 HIS A 5 5.687 3.181 11.367 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.883 2.002 10.086 1.00 5.14 H new ATOM 0 HD2 HIS A 5 9.109 2.167 9.627 1.00 6.22 H new ATOM 0 HE1 HIS A 5 9.398 1.485 13.803 1.00 6.80 H new ATOM 0 HE2 HIS A 5 10.656 1.435 11.592 1.00 6.78 H new ATOM 96 N LYS A 6 4.579 5.321 9.671 1.00 5.27 N ATOM 97 CA LYS A 6 3.313 5.812 9.178 1.00 5.05 C ATOM 98 C LYS A 6 3.582 7.047 8.338 1.00 5.54 C ATOM 99 O LYS A 6 2.685 7.607 7.693 1.00 5.47 O ATOM 100 CB LYS A 6 2.372 6.149 10.338 1.00 5.70 C ATOM 101 CG LYS A 6 2.043 4.957 11.220 1.00 5.45 C ATOM 102 CD LYS A 6 1.243 5.366 12.448 1.00 6.10 C ATOM 103 CE LYS A 6 -0.064 6.048 12.070 1.00 6.27 C ATOM 104 NZ LYS A 6 0.079 7.528 11.988 1.00 6.56 N1+ ATOM 0 H LYS A 6 4.888 5.725 10.555 1.00 5.27 H new ATOM 0 HA LYS A 6 2.828 5.045 8.575 1.00 5.05 H new ATOM 0 HB2 LYS A 6 2.827 6.928 10.949 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.446 6.560 9.936 1.00 5.70 H new ATOM 0 HG2 LYS A 6 1.477 4.225 10.645 1.00 5.45 H new ATOM 0 HG3 LYS A 6 2.967 4.471 11.533 1.00 5.45 H new ATOM 0 HD2 LYS A 6 1.031 4.485 13.054 1.00 6.10 H new ATOM 0 HD3 LYS A 6 1.840 6.040 13.063 1.00 6.10 H new ATOM 0 HE2 LYS A 6 -0.408 5.664 11.110 1.00 6.27 H new ATOM 0 HE3 LYS A 6 -0.829 5.798 12.806 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 -0.501 7.974 12.727 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 1.076 7.789 12.126 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 -0.238 7.856 11.054 1.00 6.56 H new ATOM 118 N ALA A 7 4.853 7.444 8.328 1.00 6.18 N ATOM 119 CA ALA A 7 5.293 8.557 7.521 1.00 6.81 C ATOM 120 C ALA A 7 5.234 8.114 6.084 1.00 6.18 C ATOM 121 O ALA A 7 4.722 8.819 5.220 1.00 6.24 O ATOM 122 CB ALA A 7 6.699 9.003 7.899 1.00 7.83 C ATOM 0 H ALA A 7 5.592 7.003 8.876 1.00 6.18 H new ATOM 0 HA ALA A 7 4.647 9.419 7.686 1.00 6.81 H new ATOM 0 HB1 ALA A 7 6.996 9.842 7.270 1.00 7.83 H new ATOM 0 HB2 ALA A 7 6.715 9.310 8.945 1.00 7.83 H new ATOM 0 HB3 ALA A 7 7.395 8.177 7.753 1.00 7.83 H new ATOM 128 N VAL A 8 5.751 6.907 5.847 1.00 5.69 N ATOM 129 CA VAL A 8 5.725 6.338 4.523 1.00 5.34 C ATOM 130 C VAL A 8 4.293 5.931 4.214 1.00 4.24 C ATOM 131 O VAL A 8 3.906 5.805 3.052 1.00 4.15 O ATOM 132 CB VAL A 8 6.684 5.140 4.373 1.00 5.55 C ATOM 133 CG1 VAL A 8 6.917 4.831 2.900 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.007 5.423 5.074 1.00 6.55 C ATOM 0 H VAL A 8 6.187 6.318 6.557 1.00 5.69 H new ATOM 0 HA VAL A 8 6.073 7.087 3.811 1.00 5.34 H new ATOM 0 HB VAL A 8 6.226 4.269 4.843 1.00 5.55 H new ATOM 0 HG11 VAL A 8 7.596 3.983 2.809 1.00 5.75 H new ATOM 0 HG12 VAL A 8 5.967 4.588 2.425 1.00 5.75 H new ATOM 0 HG13 VAL A 8 7.355 5.701 2.411 1.00 5.75 H new ATOM 0 HG21 VAL A 8 8.671 4.566 4.957 1.00 6.55 H new ATOM 0 HG22 VAL A 8 8.471 6.305 4.633 1.00 6.55 H new ATOM 0 HG23 VAL A 8 7.826 5.600 6.134 1.00 6.55 H new ATOM 144 N CYS A 9 3.498 5.724 5.280 1.00 3.54 N ATOM 145 CA CYS A 9 2.083 5.402 5.111 1.00 2.62 C ATOM 146 C CYS A 9 1.429 6.455 4.223 1.00 2.96 C ATOM 147 O CYS A 9 1.084 6.197 3.072 1.00 2.62 O ATOM 148 CB CYS A 9 1.359 5.400 6.462 1.00 2.45 C ATOM 149 SG CYS A 9 0.649 3.802 6.938 1.00 1.43 S ATOM 0 H CYS A 9 3.811 5.774 6.249 1.00 3.54 H new ATOM 0 HA CYS A 9 2.010 4.412 4.660 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.060 5.716 7.235 1.00 2.45 H new ATOM 0 HB3 CYS A 9 0.561 6.142 6.433 1.00 2.45 H new ATOM 154 N ARG A 10 1.268 7.648 4.791 1.00 3.85 N ATOM 155 CA ARG A 10 0.650 8.774 4.084 1.00 4.48 C ATOM 156 C ARG A 10 1.540 9.327 2.967 1.00 4.75 C ATOM 157 O ARG A 10 1.052 9.957 2.029 1.00 4.85 O ATOM 158 CB ARG A 10 0.309 9.890 5.073 1.00 5.52 C ATOM 159 CG ARG A 10 1.516 10.432 5.818 1.00 6.10 C ATOM 160 CD ARG A 10 1.122 11.526 6.798 1.00 6.70 C ATOM 161 NE ARG A 10 0.181 11.046 7.806 1.00 6.91 N ATOM 162 CZ ARG A 10 -0.331 11.811 8.768 1.00 7.57 C ATOM 163 NH1 ARG A 10 0.005 13.092 8.854 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 -1.180 11.294 9.645 1.00 7.93 N ATOM 0 H ARG A 10 1.558 7.863 5.745 1.00 3.85 H new ATOM 0 HA ARG A 10 -0.260 8.397 3.618 1.00 4.48 H new ATOM 0 HB2 ARG A 10 -0.172 10.707 4.535 1.00 5.52 H new ATOM 0 HB3 ARG A 10 -0.415 9.515 5.796 1.00 5.52 H new ATOM 0 HG2 ARG A 10 2.008 9.621 6.355 1.00 6.10 H new ATOM 0 HG3 ARG A 10 2.239 10.825 5.104 1.00 6.10 H new ATOM 0 HD2 ARG A 10 2.015 11.910 7.290 1.00 6.70 H new ATOM 0 HD3 ARG A 10 0.676 12.358 6.253 1.00 6.70 H new ATOM 0 HE ARG A 10 -0.101 10.066 7.771 1.00 6.91 H new ATOM 0 HH11 ARG A 10 0.658 13.494 8.181 1.00 8.09 H new ATOM 0 HH12 ARG A 10 -0.390 13.674 9.593 1.00 8.09 H new ATOM 0 HH21 ARG A 10 -1.441 10.310 9.583 1.00 7.93 H new ATOM 0 HH22 ARG A 10 -1.572 11.880 10.382 1.00 7.93 H new ATOM 178 N ASP A 11 2.840 9.086 3.073 1.00 5.06 N ATOM 179 CA ASP A 11 3.807 9.571 2.084 1.00 5.61 C ATOM 180 C ASP A 11 3.911 8.640 0.879 1.00 5.08 C ATOM 181 O ASP A 11 4.817 8.785 0.057 1.00 5.61 O ATOM 182 CB ASP A 11 5.189 9.757 2.712 1.00 6.59 C ATOM 183 CG ASP A 11 5.249 10.958 3.637 1.00 7.41 C ATOM 184 OD1 ASP A 11 4.337 11.110 4.476 1.00 7.77 O ATOM 185 OD2 ASP A 11 6.210 11.749 3.519 1.00 7.89 O1- ATOM 0 H ASP A 11 3.256 8.554 3.838 1.00 5.06 H new ATOM 0 HA ASP A 11 3.439 10.536 1.735 1.00 5.61 H new ATOM 0 HB2 ASP A 11 5.455 8.859 3.270 1.00 6.59 H new ATOM 0 HB3 ASP A 11 5.931 9.873 1.922 1.00 6.59 H new ATOM 190 N GLU A 12 2.990 7.690 0.766 1.00 4.19 N ATOM 191 CA GLU A 12 3.020 6.737 -0.325 1.00 3.98 C ATOM 192 C GLU A 12 2.417 7.351 -1.594 1.00 3.29 C ATOM 193 O GLU A 12 2.596 8.540 -1.854 1.00 3.16 O ATOM 194 CB GLU A 12 2.258 5.474 0.097 1.00 3.93 C ATOM 195 CG GLU A 12 0.764 5.691 0.285 1.00 4.52 C ATOM 196 CD GLU A 12 0.057 4.452 0.801 1.00 5.23 C ATOM 197 OE1 GLU A 12 -0.223 4.391 2.017 1.00 5.69 O ATOM 198 OE2 GLU A 12 -0.216 3.543 -0.009 1.00 5.68 O1- ATOM 0 H GLU A 12 2.216 7.563 1.418 1.00 4.19 H new ATOM 0 HA GLU A 12 4.052 6.471 -0.552 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.411 4.700 -0.655 1.00 3.93 H new ATOM 0 HB3 GLU A 12 2.681 5.100 1.029 1.00 3.93 H new ATOM 0 HG2 GLU A 12 0.605 6.513 0.983 1.00 4.52 H new ATOM 0 HG3 GLU A 12 0.321 5.989 -0.665 1.00 4.52 H new ATOM 205 N ASP A 13 1.707 6.548 -2.376 1.00 3.08 N ATOM 206 CA ASP A 13 1.120 7.022 -3.624 1.00 2.63 C ATOM 207 C ASP A 13 -0.393 7.146 -3.495 1.00 1.80 C ATOM 208 O ASP A 13 -1.065 6.188 -3.118 1.00 1.58 O ATOM 209 CB ASP A 13 1.478 6.092 -4.800 1.00 2.89 C ATOM 210 CG ASP A 13 1.105 6.698 -6.136 1.00 3.75 C ATOM 211 OD1 ASP A 13 2.023 7.020 -6.918 1.00 4.07 O ATOM 212 OD2 ASP A 13 -0.104 6.860 -6.396 1.00 4.38 O1- ATOM 0 H ASP A 13 1.523 5.566 -2.169 1.00 3.08 H new ATOM 0 HA ASP A 13 1.537 8.008 -3.831 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.547 5.882 -4.783 1.00 2.89 H new ATOM 0 HB3 ASP A 13 0.964 5.139 -4.678 1.00 2.89 H new ATOM 217 N PRO A 14 -0.956 8.334 -3.791 1.00 1.83 N ATOM 218 CA PRO A 14 -2.399 8.553 -3.702 1.00 1.75 C ATOM 219 C PRO A 14 -3.166 7.486 -4.471 1.00 1.81 C ATOM 220 O PRO A 14 -4.331 7.214 -4.185 1.00 2.21 O ATOM 221 CB PRO A 14 -2.609 9.938 -4.334 1.00 2.45 C ATOM 222 CG PRO A 14 -1.317 10.279 -5.001 1.00 2.84 C ATOM 223 CD PRO A 14 -0.249 9.538 -4.247 1.00 2.56 C ATOM 0 HA PRO A 14 -2.763 8.500 -2.676 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -3.428 9.920 -5.053 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.866 10.679 -3.577 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -1.330 9.983 -6.050 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -1.137 11.354 -4.976 1.00 2.84 H new ATOM 0 HD2 PRO A 14 0.601 9.292 -4.884 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.137 10.122 -3.412 1.00 2.56 H new ATOM 231 N GLU A 15 -2.498 6.884 -5.451 1.00 1.83 N ATOM 232 CA GLU A 15 -3.101 5.829 -6.249 1.00 2.05 C ATOM 233 C GLU A 15 -3.267 4.559 -5.411 1.00 1.84 C ATOM 234 O GLU A 15 -4.048 3.674 -5.757 1.00 2.30 O ATOM 235 CB GLU A 15 -2.253 5.555 -7.498 1.00 2.31 C ATOM 236 CG GLU A 15 -2.090 6.774 -8.394 1.00 3.05 C ATOM 237 CD GLU A 15 -3.415 7.301 -8.908 1.00 4.04 C ATOM 238 OE1 GLU A 15 -4.046 8.111 -8.197 1.00 4.57 O ATOM 239 OE2 GLU A 15 -3.820 6.905 -10.021 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.538 7.111 -5.709 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.089 6.154 -6.574 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.268 5.205 -7.190 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.713 4.750 -8.071 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.580 7.562 -7.840 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -1.453 6.516 -9.240 1.00 3.05 H new ATOM 246 N LEU A 16 -2.522 4.476 -4.306 1.00 1.54 N ATOM 247 CA LEU A 16 -2.608 3.328 -3.401 1.00 1.99 C ATOM 248 C LEU A 16 -3.902 3.384 -2.597 1.00 2.62 C ATOM 249 O LEU A 16 -4.280 2.416 -1.939 1.00 3.26 O ATOM 250 CB LEU A 16 -1.375 3.275 -2.476 1.00 2.13 C ATOM 251 CG LEU A 16 -0.033 3.246 -3.222 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.990 2.315 -2.585 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.254 2.811 -4.638 1.00 2.38 C ATOM 0 H LEU A 16 -1.853 5.190 -4.017 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.619 2.413 -3.993 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.392 4.141 -1.815 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.446 2.390 -1.844 1.00 2.13 H new ATOM 0 HG LEU A 16 0.368 4.258 -3.175 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.915 2.342 -3.161 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.190 2.638 -1.563 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.599 1.298 -2.574 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.700 2.791 -5.166 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -0.695 1.814 -4.648 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -0.928 3.511 -5.133 1.00 2.38 H new ATOM 265 N PHE A 17 -4.576 4.529 -2.659 1.00 2.64 N ATOM 266 CA PHE A 17 -5.842 4.715 -1.967 1.00 3.41 C ATOM 267 C PHE A 17 -7.006 4.672 -2.958 1.00 3.84 C ATOM 268 O PHE A 17 -8.170 4.658 -2.557 1.00 4.59 O ATOM 269 CB PHE A 17 -5.846 6.047 -1.214 1.00 3.49 C ATOM 270 CG PHE A 17 -4.755 6.159 -0.187 1.00 3.24 C ATOM 271 CD1 PHE A 17 -4.971 5.749 1.120 1.00 3.31 C ATOM 272 CD2 PHE A 17 -3.515 6.675 -0.527 1.00 3.50 C ATOM 273 CE1 PHE A 17 -3.971 5.852 2.067 1.00 3.33 C ATOM 274 CE2 PHE A 17 -2.510 6.779 0.416 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.738 6.367 1.715 1.00 3.33 C ATOM 0 H PHE A 17 -4.262 5.344 -3.185 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.963 3.903 -1.250 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.743 6.861 -1.932 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.811 6.175 -0.723 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -5.932 5.344 1.401 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -3.332 7.000 -1.541 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -4.153 5.530 3.082 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -1.547 7.182 0.138 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.954 6.447 2.454 1.00 3.33 H new ATOM 285 N PHE A 18 -6.688 4.650 -4.257 1.00 3.47 N ATOM 286 CA PHE A 18 -7.718 4.609 -5.294 1.00 3.96 C ATOM 287 C PHE A 18 -7.431 3.503 -6.312 1.00 3.55 C ATOM 288 O PHE A 18 -6.276 3.252 -6.652 1.00 2.91 O ATOM 289 CB PHE A 18 -7.808 5.961 -6.004 1.00 4.23 C ATOM 290 CG PHE A 18 -8.300 7.072 -5.121 1.00 4.89 C ATOM 291 CD1 PHE A 18 -9.555 7.624 -5.315 1.00 5.32 C ATOM 292 CD2 PHE A 18 -7.507 7.564 -4.097 1.00 5.32 C ATOM 293 CE1 PHE A 18 -10.011 8.646 -4.505 1.00 5.95 C ATOM 294 CE2 PHE A 18 -7.957 8.585 -3.283 1.00 5.93 C ATOM 295 CZ PHE A 18 -9.211 9.128 -3.487 1.00 6.17 C ATOM 0 H PHE A 18 -5.731 4.660 -4.611 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.672 4.392 -4.813 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.824 6.225 -6.391 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.474 5.868 -6.862 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -10.185 7.251 -6.109 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -6.525 7.144 -3.933 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -10.992 9.068 -4.667 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -7.329 8.959 -2.488 1.00 5.93 H new ATOM 0 HZ PHE A 18 -9.565 9.927 -2.852 1.00 6.17 H new ATOM 305 N PRO A 19 -8.482 2.827 -6.815 1.00 4.05 N ATOM 306 CA PRO A 19 -8.330 1.745 -7.791 1.00 3.82 C ATOM 307 C PRO A 19 -7.982 2.256 -9.189 1.00 3.22 C ATOM 308 O PRO A 19 -8.585 3.211 -9.678 1.00 3.47 O ATOM 309 CB PRO A 19 -9.709 1.062 -7.811 1.00 4.70 C ATOM 310 CG PRO A 19 -10.517 1.716 -6.734 1.00 5.41 C ATOM 311 CD PRO A 19 -9.893 3.058 -6.484 1.00 5.00 C ATOM 0 HA PRO A 19 -7.513 1.079 -7.514 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.188 1.181 -8.783 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.615 -0.009 -7.631 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.557 1.824 -7.041 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -10.514 1.112 -5.827 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.334 3.832 -7.112 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -10.019 3.376 -5.449 1.00 5.00 H new ATOM 319 N VAL A 20 -7.005 1.613 -9.827 1.00 2.75 N ATOM 320 CA VAL A 20 -6.592 1.988 -11.171 1.00 2.39 C ATOM 321 C VAL A 20 -7.506 1.364 -12.217 1.00 2.36 C ATOM 322 O VAL A 20 -8.122 0.325 -11.981 1.00 2.67 O ATOM 323 CB VAL A 20 -5.147 1.552 -11.453 1.00 2.54 C ATOM 324 CG1 VAL A 20 -4.685 2.064 -12.810 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.228 2.038 -10.349 1.00 2.90 C ATOM 0 H VAL A 20 -6.486 0.829 -9.431 1.00 2.75 H new ATOM 0 HA VAL A 20 -6.657 3.074 -11.232 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.110 0.463 -11.476 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -3.659 1.744 -12.990 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -5.332 1.663 -13.590 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -4.733 3.153 -12.824 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.206 1.722 -10.561 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.268 3.126 -10.295 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.548 1.615 -9.397 1.00 2.90 H new ATOM 335 N GLY A 21 -7.588 2.008 -13.372 1.00 2.42 N ATOM 336 CA GLY A 21 -8.428 1.510 -14.442 1.00 2.52 C ATOM 337 C GLY A 21 -8.501 2.472 -15.610 1.00 2.65 C ATOM 338 O GLY A 21 -8.748 2.063 -16.744 1.00 3.01 O ATOM 0 H GLY A 21 -7.086 2.869 -13.588 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -8.042 0.551 -14.788 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -9.432 1.330 -14.059 1.00 2.52 H new ATOM 342 N ASN A 22 -8.287 3.754 -15.334 1.00 2.69 N ATOM 343 CA ASN A 22 -8.333 4.772 -16.372 1.00 3.11 C ATOM 344 C ASN A 22 -6.935 5.142 -16.863 1.00 3.00 C ATOM 345 O ASN A 22 -6.794 5.784 -17.904 1.00 3.47 O ATOM 346 CB ASN A 22 -9.047 6.023 -15.853 1.00 3.74 C ATOM 347 CG ASN A 22 -10.472 5.738 -15.424 1.00 3.98 C ATOM 348 OD1 ASN A 22 -11.404 5.826 -16.225 1.00 4.04 O ATOM 349 ND2 ASN A 22 -10.651 5.396 -14.153 1.00 4.46 N ATOM 0 H ASN A 22 -8.080 4.110 -14.401 1.00 2.69 H new ATOM 0 HA ASN A 22 -8.887 4.358 -17.214 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -8.491 6.432 -15.009 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.050 6.786 -16.632 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -11.589 5.194 -13.806 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -9.851 5.335 -13.524 1.00 4.46 H new ATOM 356 N SER A 23 -5.898 4.742 -16.125 1.00 2.51 N ATOM 357 CA SER A 23 -4.534 5.058 -16.530 1.00 2.53 C ATOM 358 C SER A 23 -3.561 3.922 -16.238 1.00 2.10 C ATOM 359 O SER A 23 -3.792 3.091 -15.359 1.00 1.90 O ATOM 360 CB SER A 23 -4.058 6.320 -15.810 1.00 2.85 C ATOM 361 OG SER A 23 -4.071 6.140 -14.404 1.00 2.71 O ATOM 0 H SER A 23 -5.977 4.208 -15.259 1.00 2.51 H new ATOM 0 HA SER A 23 -4.550 5.215 -17.609 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.050 6.571 -16.138 1.00 2.85 H new ATOM 0 HB3 SER A 23 -4.699 7.160 -16.078 1.00 2.85 H new ATOM 0 HG SER A 23 -3.761 6.960 -13.966 1.00 2.71 H new ATOM 367 N GLY A 24 -2.470 3.907 -16.995 1.00 2.24 N ATOM 368 CA GLY A 24 -1.428 2.919 -16.802 1.00 1.95 C ATOM 369 C GLY A 24 -0.395 3.407 -15.809 1.00 1.72 C ATOM 370 O GLY A 24 0.029 2.657 -14.929 1.00 1.47 O ATOM 0 H GLY A 24 -2.289 4.571 -17.748 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -1.867 1.987 -16.447 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -0.947 2.702 -17.756 1.00 1.95 H new ATOM 374 N PRO A 25 0.033 4.677 -15.930 1.00 1.91 N ATOM 375 CA PRO A 25 0.990 5.283 -15.011 1.00 1.84 C ATOM 376 C PRO A 25 0.589 5.058 -13.569 1.00 1.53 C ATOM 377 O PRO A 25 1.432 5.052 -12.680 1.00 1.42 O ATOM 378 CB PRO A 25 0.957 6.767 -15.370 1.00 2.19 C ATOM 379 CG PRO A 25 0.575 6.785 -16.807 1.00 2.48 C ATOM 380 CD PRO A 25 -0.365 5.625 -16.994 1.00 2.31 C ATOM 0 HA PRO A 25 1.987 4.852 -15.104 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.235 7.309 -14.759 1.00 2.19 H new ATOM 0 HB3 PRO A 25 1.927 7.237 -15.210 1.00 2.19 H new ATOM 0 HG2 PRO A 25 0.093 7.726 -17.072 1.00 2.48 H new ATOM 0 HG3 PRO A 25 1.452 6.685 -17.446 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -1.406 5.932 -16.889 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.262 5.182 -17.984 1.00 2.31 H new ATOM 388 N ALA A 26 -0.704 4.876 -13.337 1.00 1.49 N ATOM 389 CA ALA A 26 -1.192 4.665 -11.979 1.00 1.32 C ATOM 390 C ALA A 26 -0.544 3.433 -11.381 1.00 1.06 C ATOM 391 O ALA A 26 -0.283 3.373 -10.186 1.00 0.93 O ATOM 392 CB ALA A 26 -2.704 4.504 -11.954 1.00 1.52 C ATOM 0 H ALA A 26 -1.425 4.870 -14.058 1.00 1.49 H new ATOM 0 HA ALA A 26 -0.929 5.543 -11.389 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.036 4.348 -10.928 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.172 5.403 -12.355 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -2.989 3.645 -12.562 1.00 1.52 H new ATOM 398 N LEU A 27 -0.288 2.453 -12.221 1.00 1.12 N ATOM 399 CA LEU A 27 0.349 1.226 -11.779 1.00 1.08 C ATOM 400 C LEU A 27 1.791 1.492 -11.407 1.00 1.01 C ATOM 401 O LEU A 27 2.294 0.973 -10.415 1.00 0.98 O ATOM 402 CB LEU A 27 0.291 0.174 -12.878 1.00 1.35 C ATOM 403 CG LEU A 27 -1.115 -0.295 -13.263 1.00 1.62 C ATOM 404 CD1 LEU A 27 -1.985 -0.441 -12.024 1.00 2.10 C ATOM 405 CD2 LEU A 27 -1.748 0.669 -14.254 1.00 2.05 C ATOM 0 H LEU A 27 -0.511 2.480 -13.216 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.185 0.856 -10.904 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.779 0.574 -13.767 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.870 -0.693 -12.559 1.00 1.35 H new ATOM 0 HG LEU A 27 -1.034 -1.271 -13.742 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -2.981 -0.775 -12.316 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -1.539 -1.173 -11.351 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.059 0.521 -11.516 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -2.746 0.319 -14.515 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -1.817 1.660 -13.804 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.135 0.721 -15.154 1.00 2.05 H new ATOM 417 N ALA A 28 2.456 2.291 -12.223 1.00 1.16 N ATOM 418 CA ALA A 28 3.840 2.642 -11.961 1.00 1.33 C ATOM 419 C ALA A 28 3.913 3.546 -10.745 1.00 1.26 C ATOM 420 O ALA A 28 4.852 3.477 -9.949 1.00 1.31 O ATOM 421 CB ALA A 28 4.466 3.311 -13.174 1.00 1.68 C ATOM 0 H ALA A 28 2.063 2.707 -13.067 1.00 1.16 H new ATOM 0 HA ALA A 28 4.405 1.732 -11.758 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.503 3.565 -12.955 1.00 1.68 H new ATOM 0 HB2 ALA A 28 4.431 2.629 -14.024 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.913 4.219 -13.415 1.00 1.68 H new ATOM 427 N GLN A 29 2.899 4.386 -10.609 1.00 1.24 N ATOM 428 CA GLN A 29 2.823 5.314 -9.485 1.00 1.29 C ATOM 429 C GLN A 29 2.559 4.528 -8.213 1.00 1.03 C ATOM 430 O GLN A 29 3.249 4.673 -7.193 1.00 1.10 O ATOM 431 CB GLN A 29 1.691 6.324 -9.725 1.00 1.50 C ATOM 432 CG GLN A 29 2.181 7.707 -10.130 1.00 1.85 C ATOM 433 CD GLN A 29 3.147 7.669 -11.298 1.00 1.88 C ATOM 434 OE1 GLN A 29 3.072 6.787 -12.154 1.00 2.46 O ATOM 435 NE2 GLN A 29 4.062 8.630 -11.340 1.00 2.13 N ATOM 0 H GLN A 29 2.117 4.446 -11.261 1.00 1.24 H new ATOM 0 HA GLN A 29 3.763 5.857 -9.388 1.00 1.29 H new ATOM 0 HB2 GLN A 29 1.032 5.939 -10.503 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.095 6.411 -8.817 1.00 1.50 H new ATOM 0 HG2 GLN A 29 1.325 8.328 -10.393 1.00 1.85 H new ATOM 0 HG3 GLN A 29 2.668 8.179 -9.277 1.00 1.85 H new ATOM 0 HE21 GLN A 29 4.088 9.341 -10.610 1.00 2.13 H new ATOM 0 HE22 GLN A 29 4.739 8.657 -12.103 1.00 2.13 H new ATOM 444 N ILE A 30 1.562 3.666 -8.311 1.00 0.85 N ATOM 445 CA ILE A 30 1.184 2.801 -7.226 1.00 0.87 C ATOM 446 C ILE A 30 2.308 1.847 -6.850 1.00 0.85 C ATOM 447 O ILE A 30 2.591 1.623 -5.674 1.00 1.00 O ATOM 448 CB ILE A 30 -0.059 1.975 -7.603 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.310 2.849 -7.626 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.224 0.812 -6.651 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.579 2.088 -7.922 1.00 1.41 C ATOM 0 H ILE A 30 0.995 3.552 -9.151 1.00 0.85 H new ATOM 0 HA ILE A 30 0.963 3.440 -6.371 1.00 0.87 H new ATOM 0 HB ILE A 30 0.083 1.577 -8.608 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.412 3.346 -6.661 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.183 3.630 -8.376 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.107 0.236 -6.929 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.657 0.172 -6.702 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.341 1.188 -5.635 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.424 2.776 -7.921 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.499 1.613 -8.900 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -2.732 1.325 -7.159 1.00 1.41 H new ATOM 463 N ALA A 31 2.939 1.298 -7.863 1.00 0.86 N ATOM 464 CA ALA A 31 4.024 0.353 -7.675 1.00 1.12 C ATOM 465 C ALA A 31 5.162 1.001 -6.911 1.00 1.15 C ATOM 466 O ALA A 31 5.888 0.339 -6.175 1.00 1.34 O ATOM 467 CB ALA A 31 4.512 -0.168 -9.017 1.00 1.36 C ATOM 0 H ALA A 31 2.718 1.491 -8.840 1.00 0.86 H new ATOM 0 HA ALA A 31 3.653 -0.490 -7.092 1.00 1.12 H new ATOM 0 HB1 ALA A 31 5.326 -0.876 -8.858 1.00 1.36 H new ATOM 0 HB2 ALA A 31 3.692 -0.668 -9.533 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.868 0.665 -9.623 1.00 1.36 H new ATOM 473 N ASP A 32 5.306 2.303 -7.087 1.00 1.13 N ATOM 474 CA ASP A 32 6.388 3.028 -6.449 1.00 1.35 C ATOM 475 C ASP A 32 6.123 3.144 -4.973 1.00 1.35 C ATOM 476 O ASP A 32 7.004 2.910 -4.143 1.00 1.51 O ATOM 477 CB ASP A 32 6.563 4.413 -7.075 1.00 1.57 C ATOM 478 CG ASP A 32 7.026 4.344 -8.518 1.00 1.77 C ATOM 479 OD1 ASP A 32 7.156 3.221 -9.049 1.00 1.97 O ATOM 480 OD2 ASP A 32 7.259 5.415 -9.118 1.00 2.21 O1- ATOM 0 H ASP A 32 4.690 2.876 -7.664 1.00 1.13 H new ATOM 0 HA ASP A 32 7.315 2.475 -6.601 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.617 4.953 -7.026 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.286 4.983 -6.492 1.00 1.57 H new ATOM 485 N ALA A 33 4.896 3.493 -4.649 1.00 1.25 N ATOM 486 CA ALA A 33 4.512 3.623 -3.263 1.00 1.40 C ATOM 487 C ALA A 33 4.475 2.255 -2.608 1.00 1.47 C ATOM 488 O ALA A 33 4.808 2.106 -1.436 1.00 1.68 O ATOM 489 CB ALA A 33 3.178 4.315 -3.152 1.00 1.46 C ATOM 0 H ALA A 33 4.154 3.690 -5.321 1.00 1.25 H new ATOM 0 HA ALA A 33 5.250 4.233 -2.742 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.902 4.406 -2.102 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.245 5.308 -3.597 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.421 3.732 -3.677 1.00 1.46 H new ATOM 495 N LYS A 34 4.058 1.257 -3.379 1.00 1.40 N ATOM 496 CA LYS A 34 3.981 -0.109 -2.886 1.00 1.66 C ATOM 497 C LYS A 34 5.363 -0.638 -2.513 1.00 1.71 C ATOM 498 O LYS A 34 5.519 -1.307 -1.493 1.00 2.01 O ATOM 499 CB LYS A 34 3.329 -1.017 -3.937 1.00 1.75 C ATOM 500 CG LYS A 34 3.487 -2.502 -3.648 1.00 1.91 C ATOM 501 CD LYS A 34 2.326 -3.311 -4.205 1.00 2.07 C ATOM 502 CE LYS A 34 2.554 -4.802 -4.024 1.00 2.56 C ATOM 503 NZ LYS A 34 1.273 -5.558 -3.960 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.768 1.371 -4.350 1.00 1.40 H new ATOM 0 HA LYS A 34 3.365 -0.110 -1.987 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.267 -0.780 -4.000 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.763 -0.798 -4.913 1.00 1.75 H new ATOM 0 HG2 LYS A 34 4.421 -2.860 -4.082 1.00 1.91 H new ATOM 0 HG3 LYS A 34 3.555 -2.658 -2.571 1.00 1.91 H new ATOM 0 HD2 LYS A 34 1.403 -3.019 -3.704 1.00 2.07 H new ATOM 0 HD3 LYS A 34 2.199 -3.086 -5.264 1.00 2.07 H new ATOM 0 HE2 LYS A 34 3.157 -5.179 -4.850 1.00 2.56 H new ATOM 0 HE3 LYS A 34 3.122 -4.974 -3.110 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 1.252 -6.133 -3.094 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 0.476 -4.890 -3.952 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 1.195 -6.180 -4.790 1.00 2.85 H new ATOM 517 N LEU A 35 6.369 -0.333 -3.332 1.00 1.51 N ATOM 518 CA LEU A 35 7.723 -0.806 -3.059 1.00 1.62 C ATOM 519 C LEU A 35 8.297 -0.112 -1.831 1.00 1.70 C ATOM 520 O LEU A 35 8.906 -0.750 -0.972 1.00 1.88 O ATOM 521 CB LEU A 35 8.626 -0.562 -4.272 1.00 1.54 C ATOM 522 CG LEU A 35 8.356 -1.450 -5.499 1.00 1.68 C ATOM 523 CD1 LEU A 35 7.029 -2.192 -5.379 1.00 2.31 C ATOM 524 CD2 LEU A 35 8.383 -0.608 -6.765 1.00 1.65 C ATOM 0 H LEU A 35 6.274 0.231 -4.177 1.00 1.51 H new ATOM 0 HA LEU A 35 7.678 -1.877 -2.862 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.524 0.481 -4.573 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.662 -0.705 -3.964 1.00 1.54 H new ATOM 0 HG LEU A 35 9.145 -2.201 -5.550 1.00 1.68 H new ATOM 0 HD11 LEU A 35 6.875 -2.808 -6.265 1.00 2.31 H new ATOM 0 HD12 LEU A 35 7.046 -2.828 -4.494 1.00 2.31 H new ATOM 0 HD13 LEU A 35 6.216 -1.471 -5.292 1.00 2.31 H new ATOM 0 HD21 LEU A 35 8.191 -1.244 -7.629 1.00 1.65 H new ATOM 0 HD22 LEU A 35 7.616 0.164 -6.705 1.00 1.65 H new ATOM 0 HD23 LEU A 35 9.362 -0.140 -6.870 1.00 1.65 H new ATOM 536 N VAL A 36 8.100 1.199 -1.757 1.00 1.67 N ATOM 537 CA VAL A 36 8.587 1.978 -0.621 1.00 1.92 C ATOM 538 C VAL A 36 7.794 1.647 0.645 1.00 2.27 C ATOM 539 O VAL A 36 8.328 1.672 1.754 1.00 2.56 O ATOM 540 CB VAL A 36 8.498 3.493 -0.900 1.00 2.08 C ATOM 541 CG1 VAL A 36 9.058 4.289 0.269 1.00 2.44 C ATOM 542 CG2 VAL A 36 9.230 3.840 -2.186 1.00 1.96 C ATOM 0 H VAL A 36 7.609 1.744 -2.466 1.00 1.67 H new ATOM 0 HA VAL A 36 9.633 1.711 -0.470 1.00 1.92 H new ATOM 0 HB VAL A 36 7.448 3.759 -1.019 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.986 5.355 0.051 1.00 2.44 H new ATOM 0 HG12 VAL A 36 8.487 4.063 1.170 1.00 2.44 H new ATOM 0 HG13 VAL A 36 10.103 4.021 0.425 1.00 2.44 H new ATOM 0 HG21 VAL A 36 9.157 4.912 -2.368 1.00 1.96 H new ATOM 0 HG22 VAL A 36 10.279 3.557 -2.095 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.779 3.299 -3.018 1.00 1.96 H new ATOM 552 N CYS A 37 6.516 1.339 0.458 1.00 2.30 N ATOM 553 CA CYS A 37 5.619 0.998 1.556 1.00 2.78 C ATOM 554 C CYS A 37 5.884 -0.422 2.060 1.00 3.05 C ATOM 555 O CYS A 37 5.558 -0.756 3.199 1.00 3.55 O ATOM 556 CB CYS A 37 4.169 1.150 1.075 1.00 2.92 C ATOM 557 SG CYS A 37 2.901 0.355 2.118 1.00 2.70 S ATOM 0 H CYS A 37 6.072 1.319 -0.460 1.00 2.30 H new ATOM 0 HA CYS A 37 5.796 1.674 2.393 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.939 2.213 1.003 1.00 2.92 H new ATOM 0 HB3 CYS A 37 4.095 0.739 0.068 1.00 2.92 H new ATOM 562 N ASN A 38 6.476 -1.253 1.205 1.00 2.91 N ATOM 563 CA ASN A 38 6.778 -2.636 1.563 1.00 3.45 C ATOM 564 C ASN A 38 8.064 -2.749 2.379 1.00 3.36 C ATOM 565 O ASN A 38 8.199 -3.652 3.206 1.00 3.83 O ATOM 566 CB ASN A 38 6.892 -3.502 0.306 1.00 3.70 C ATOM 567 CG ASN A 38 5.552 -3.762 -0.357 1.00 3.92 C ATOM 568 OD1 ASN A 38 5.450 -3.784 -1.584 1.00 4.18 O ATOM 569 ND2 ASN A 38 4.517 -3.976 0.449 1.00 4.10 N ATOM 0 H ASN A 38 6.756 -0.992 0.259 1.00 2.91 H new ATOM 0 HA ASN A 38 5.954 -2.993 2.181 1.00 3.45 H new ATOM 0 HB2 ASN A 38 7.555 -3.012 -0.407 1.00 3.70 H new ATOM 0 HB3 ASN A 38 7.353 -4.454 0.568 1.00 3.70 H new ATOM 0 HD21 ASN A 38 3.595 -4.167 0.056 1.00 4.10 H new ATOM 0 HD22 ASN A 38 4.644 -3.949 1.461 1.00 4.10 H new ATOM 576 N ARG A 39 9.009 -1.840 2.152 1.00 2.85 N ATOM 577 CA ARG A 39 10.279 -1.885 2.872 1.00 2.71 C ATOM 578 C ARG A 39 10.203 -1.150 4.209 1.00 2.32 C ATOM 579 O ARG A 39 11.145 -1.193 5.000 1.00 2.32 O ATOM 580 CB ARG A 39 11.391 -1.278 2.013 1.00 2.85 C ATOM 581 CG ARG A 39 11.534 -1.923 0.643 1.00 3.52 C ATOM 582 CD ARG A 39 11.994 -3.370 0.745 1.00 4.09 C ATOM 583 NE ARG A 39 10.945 -4.247 1.258 1.00 4.53 N ATOM 584 CZ ARG A 39 11.138 -5.522 1.584 1.00 5.23 C ATOM 585 NH1 ARG A 39 12.338 -6.073 1.455 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 10.129 -6.251 2.043 1.00 5.96 N ATOM 0 H ARG A 39 8.922 -1.073 1.485 1.00 2.85 H new ATOM 0 HA ARG A 39 10.501 -2.932 3.078 1.00 2.71 H new ATOM 0 HB2 ARG A 39 11.196 -0.213 1.884 1.00 2.85 H new ATOM 0 HB3 ARG A 39 12.338 -1.367 2.546 1.00 2.85 H new ATOM 0 HG2 ARG A 39 10.579 -1.881 0.120 1.00 3.52 H new ATOM 0 HG3 ARG A 39 12.249 -1.356 0.047 1.00 3.52 H new ATOM 0 HD2 ARG A 39 12.309 -3.720 -0.238 1.00 4.09 H new ATOM 0 HD3 ARG A 39 12.865 -3.428 1.398 1.00 4.09 H new ATOM 0 HE ARG A 39 10.009 -3.859 1.373 1.00 4.53 H new ATOM 0 HH11 ARG A 39 13.119 -5.518 1.104 1.00 5.50 H new ATOM 0 HH12 ARG A 39 12.480 -7.051 1.707 1.00 5.50 H new ATOM 0 HH21 ARG A 39 9.204 -5.834 2.146 1.00 5.96 H new ATOM 0 HH22 ARG A 39 10.278 -7.229 2.293 1.00 5.96 H new ATOM 600 N CYS A 40 9.086 -0.475 4.464 1.00 2.21 N ATOM 601 CA CYS A 40 8.904 0.237 5.722 1.00 2.26 C ATOM 602 C CYS A 40 8.571 -0.749 6.844 1.00 2.61 C ATOM 603 O CYS A 40 7.641 -1.545 6.717 1.00 2.77 O ATOM 604 CB CYS A 40 7.811 1.308 5.567 1.00 2.34 C ATOM 605 SG CYS A 40 6.693 1.513 6.997 1.00 1.86 S ATOM 0 H CYS A 40 8.298 -0.407 3.820 1.00 2.21 H new ATOM 0 HA CYS A 40 9.832 0.742 5.989 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.292 2.265 5.365 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.210 1.063 4.692 1.00 2.34 H new ATOM 610 N PRO A 41 9.325 -0.713 7.957 1.00 2.99 N ATOM 611 CA PRO A 41 9.091 -1.614 9.090 1.00 3.58 C ATOM 612 C PRO A 41 7.630 -1.629 9.532 1.00 3.72 C ATOM 613 O PRO A 41 7.048 -0.585 9.827 1.00 4.42 O ATOM 614 CB PRO A 41 9.976 -1.036 10.194 1.00 4.16 C ATOM 615 CG PRO A 41 11.068 -0.324 9.473 1.00 3.79 C ATOM 616 CD PRO A 41 10.464 0.193 8.196 1.00 3.10 C ATOM 0 HA PRO A 41 9.321 -2.649 8.838 1.00 3.58 H new ATOM 0 HB2 PRO A 41 9.415 -0.355 10.835 1.00 4.16 H new ATOM 0 HB3 PRO A 41 10.373 -1.823 10.835 1.00 4.16 H new ATOM 0 HG2 PRO A 41 11.463 0.494 10.075 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.900 -0.997 9.265 1.00 3.79 H new ATOM 0 HD2 PRO A 41 10.138 1.228 8.297 1.00 3.10 H new ATOM 0 HD3 PRO A 41 11.179 0.163 7.374 1.00 3.10 H new ATOM 624 N VAL A 42 7.047 -2.822 9.576 1.00 3.42 N ATOM 625 CA VAL A 42 5.657 -2.986 9.982 1.00 3.71 C ATOM 626 C VAL A 42 5.407 -2.405 11.372 1.00 3.72 C ATOM 627 O VAL A 42 6.261 -2.482 12.256 1.00 4.29 O ATOM 628 CB VAL A 42 5.245 -4.471 9.978 1.00 4.48 C ATOM 629 CG1 VAL A 42 5.339 -5.047 8.574 1.00 4.82 C ATOM 630 CG2 VAL A 42 6.106 -5.269 10.947 1.00 5.23 C ATOM 0 H VAL A 42 7.519 -3.693 9.334 1.00 3.42 H new ATOM 0 HA VAL A 42 5.053 -2.442 9.255 1.00 3.71 H new ATOM 0 HB VAL A 42 4.208 -4.541 10.307 1.00 4.48 H new ATOM 0 HG11 VAL A 42 5.044 -6.096 8.591 1.00 4.82 H new ATOM 0 HG12 VAL A 42 4.676 -4.494 7.909 1.00 4.82 H new ATOM 0 HG13 VAL A 42 6.365 -4.964 8.215 1.00 4.82 H new ATOM 0 HG21 VAL A 42 5.800 -6.315 10.930 1.00 5.23 H new ATOM 0 HG22 VAL A 42 7.152 -5.193 10.652 1.00 5.23 H new ATOM 0 HG23 VAL A 42 5.983 -4.872 11.955 1.00 5.23 H new ATOM 640 N THR A 43 4.227 -1.824 11.548 1.00 3.43 N ATOM 641 CA THR A 43 3.835 -1.221 12.817 1.00 3.73 C ATOM 642 C THR A 43 2.434 -1.633 13.210 1.00 3.66 C ATOM 643 O THR A 43 1.708 -2.240 12.423 1.00 3.29 O ATOM 644 CB THR A 43 3.852 0.312 12.759 1.00 3.96 C ATOM 645 OG1 THR A 43 2.935 0.776 11.761 1.00 3.69 O ATOM 646 CG2 THR A 43 5.235 0.832 12.460 1.00 4.50 C ATOM 0 H THR A 43 3.517 -1.757 10.819 1.00 3.43 H new ATOM 0 HA THR A 43 4.563 -1.574 13.547 1.00 3.73 H new ATOM 0 HB THR A 43 3.549 0.689 13.736 1.00 3.96 H new ATOM 0 HG1 THR A 43 3.359 0.727 10.879 1.00 3.69 H new ATOM 0 HG21 THR A 43 5.215 1.921 12.425 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.923 0.507 13.241 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.569 0.445 11.498 1.00 4.50 H new ATOM 654 N THR A 44 2.052 -1.287 14.432 1.00 4.35 N ATOM 655 CA THR A 44 0.719 -1.586 14.911 1.00 4.63 C ATOM 656 C THR A 44 -0.297 -1.008 13.934 1.00 3.94 C ATOM 657 O THR A 44 -1.415 -1.506 13.812 1.00 4.00 O ATOM 658 CB THR A 44 0.470 -1.001 16.315 1.00 5.70 C ATOM 659 OG1 THR A 44 1.458 -1.488 17.231 1.00 6.41 O ATOM 660 CG2 THR A 44 -0.917 -1.370 16.820 1.00 6.27 C ATOM 0 H THR A 44 2.647 -0.801 15.103 1.00 4.35 H new ATOM 0 HA THR A 44 0.615 -2.669 14.980 1.00 4.63 H new ATOM 0 HB THR A 44 0.538 0.085 16.247 1.00 5.70 H new ATOM 0 HG1 THR A 44 1.294 -1.110 18.120 1.00 6.41 H new ATOM 0 HG21 THR A 44 -1.068 -0.945 17.812 1.00 6.27 H new ATOM 0 HG22 THR A 44 -1.670 -0.975 16.138 1.00 6.27 H new ATOM 0 HG23 THR A 44 -1.009 -2.455 16.872 1.00 6.27 H new ATOM 668 N GLU A 45 0.109 0.057 13.236 1.00 3.59 N ATOM 669 CA GLU A 45 -0.755 0.690 12.248 1.00 3.30 C ATOM 670 C GLU A 45 -1.038 -0.296 11.122 1.00 2.69 C ATOM 671 O GLU A 45 -2.157 -0.387 10.617 1.00 2.95 O ATOM 672 CB GLU A 45 -0.086 1.946 11.678 1.00 3.58 C ATOM 673 CG GLU A 45 -1.038 2.864 10.925 1.00 3.98 C ATOM 674 CD GLU A 45 -1.641 2.208 9.697 1.00 4.30 C ATOM 675 OE1 GLU A 45 -0.922 2.068 8.685 1.00 4.58 O ATOM 676 OE2 GLU A 45 -2.832 1.837 9.747 1.00 4.71 O1- ATOM 0 H GLU A 45 1.025 0.493 13.339 1.00 3.59 H new ATOM 0 HA GLU A 45 -1.690 0.981 12.728 1.00 3.30 H new ATOM 0 HB2 GLU A 45 0.372 2.504 12.495 1.00 3.58 H new ATOM 0 HB3 GLU A 45 0.719 1.645 11.008 1.00 3.58 H new ATOM 0 HG2 GLU A 45 -1.839 3.177 11.595 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -0.504 3.765 10.624 1.00 3.98 H new ATOM 683 N CYS A 46 0.000 -1.033 10.745 1.00 2.29 N ATOM 684 CA CYS A 46 -0.096 -2.021 9.681 1.00 2.34 C ATOM 685 C CYS A 46 -0.950 -3.214 10.110 1.00 2.72 C ATOM 686 O CYS A 46 -1.812 -3.674 9.359 1.00 3.24 O ATOM 687 CB CYS A 46 1.309 -2.491 9.303 1.00 2.42 C ATOM 688 SG CYS A 46 1.658 -2.456 7.519 1.00 2.25 S ATOM 0 H CYS A 46 0.926 -0.962 11.166 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.577 -1.560 8.818 1.00 2.34 H new ATOM 0 HB2 CYS A 46 2.039 -1.865 9.816 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.449 -3.508 9.668 1.00 2.42 H new ATOM 693 N LEU A 47 -0.708 -3.708 11.321 1.00 2.97 N ATOM 694 CA LEU A 47 -1.457 -4.847 11.846 1.00 3.78 C ATOM 695 C LEU A 47 -2.905 -4.463 12.111 1.00 4.19 C ATOM 696 O LEU A 47 -3.826 -5.224 11.817 1.00 4.73 O ATOM 697 CB LEU A 47 -0.820 -5.372 13.135 1.00 4.40 C ATOM 698 CG LEU A 47 0.559 -6.012 12.972 1.00 4.55 C ATOM 699 CD1 LEU A 47 0.541 -7.047 11.857 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.609 -4.947 12.700 1.00 5.05 C ATOM 0 H LEU A 47 -0.001 -3.339 11.957 1.00 2.97 H new ATOM 0 HA LEU A 47 -1.431 -5.636 11.094 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -0.737 -4.546 13.842 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -1.492 -6.106 13.580 1.00 4.40 H new ATOM 0 HG LEU A 47 0.817 -6.519 13.902 1.00 4.55 H new ATOM 0 HD11 LEU A 47 1.531 -7.491 11.757 1.00 4.85 H new ATOM 0 HD12 LEU A 47 -0.183 -7.826 12.095 1.00 4.85 H new ATOM 0 HD13 LEU A 47 0.262 -6.567 10.919 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.585 -5.419 12.586 1.00 5.05 H new ATOM 0 HD22 LEU A 47 1.356 -4.412 11.785 1.00 5.05 H new ATOM 0 HD23 LEU A 47 1.640 -4.245 13.534 1.00 5.05 H new ATOM 712 N SER A 48 -3.097 -3.273 12.665 1.00 4.20 N ATOM 713 CA SER A 48 -4.434 -2.784 12.978 1.00 4.87 C ATOM 714 C SER A 48 -5.275 -2.671 11.716 1.00 4.81 C ATOM 715 O SER A 48 -6.468 -2.970 11.721 1.00 5.48 O ATOM 716 CB SER A 48 -4.355 -1.427 13.679 1.00 5.23 C ATOM 717 OG SER A 48 -5.648 -0.938 13.990 1.00 5.85 O ATOM 0 H SER A 48 -2.344 -2.628 12.907 1.00 4.20 H new ATOM 0 HA SER A 48 -4.910 -3.500 13.648 1.00 4.87 H new ATOM 0 HB2 SER A 48 -3.768 -1.520 14.593 1.00 5.23 H new ATOM 0 HB3 SER A 48 -3.837 -0.713 13.039 1.00 5.23 H new ATOM 0 HG SER A 48 -5.570 -0.070 14.439 1.00 5.85 H new ATOM 723 N TRP A 49 -4.640 -2.247 10.637 1.00 4.23 N ATOM 724 CA TRP A 49 -5.323 -2.095 9.360 1.00 4.59 C ATOM 725 C TRP A 49 -5.713 -3.459 8.804 1.00 4.95 C ATOM 726 O TRP A 49 -6.810 -3.636 8.273 1.00 5.71 O ATOM 727 CB TRP A 49 -4.431 -1.357 8.360 1.00 4.34 C ATOM 728 CG TRP A 49 -5.112 -1.072 7.057 1.00 5.19 C ATOM 729 CD1 TRP A 49 -5.650 0.117 6.656 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.332 -1.996 5.985 1.00 5.86 C ATOM 731 NE1 TRP A 49 -6.190 -0.011 5.399 1.00 6.60 N ATOM 732 CE2 TRP A 49 -6.007 -1.299 4.966 1.00 6.66 C ATOM 733 CE3 TRP A 49 -5.022 -3.345 5.788 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.378 -1.905 3.768 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -5.391 -3.946 4.598 1.00 7.03 C ATOM 736 CH2 TRP A 49 -6.062 -3.225 3.602 1.00 7.67 C ATOM 0 H TRP A 49 -3.650 -2.001 10.618 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.227 -1.508 9.521 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -4.101 -0.417 8.803 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.537 -1.952 8.172 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -5.651 1.025 7.241 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -6.652 0.731 4.874 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -4.504 -3.907 6.551 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -6.896 -1.352 2.998 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -5.158 -4.988 4.434 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -6.336 -3.722 2.683 1.00 7.67 H new ATOM 747 N ALA A 50 -4.805 -4.419 8.930 1.00 4.62 N ATOM 748 CA ALA A 50 -5.050 -5.772 8.452 1.00 5.25 C ATOM 749 C ALA A 50 -6.213 -6.409 9.204 1.00 5.86 C ATOM 750 O ALA A 50 -7.018 -7.136 8.621 1.00 6.61 O ATOM 751 CB ALA A 50 -3.794 -6.617 8.599 1.00 5.08 C ATOM 0 H ALA A 50 -3.890 -4.284 9.361 1.00 4.62 H new ATOM 0 HA ALA A 50 -5.316 -5.721 7.396 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -3.990 -7.627 8.238 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -2.987 -6.174 8.016 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -3.503 -6.657 9.649 1.00 5.08 H new ATOM 757 N LEU A 51 -6.295 -6.131 10.501 1.00 5.70 N ATOM 758 CA LEU A 51 -7.360 -6.678 11.333 1.00 6.44 C ATOM 759 C LEU A 51 -8.709 -6.083 10.958 1.00 6.99 C ATOM 760 O LEU A 51 -9.737 -6.759 11.010 1.00 7.73 O ATOM 761 CB LEU A 51 -7.068 -6.423 12.814 1.00 6.49 C ATOM 762 CG LEU A 51 -5.845 -7.156 13.369 1.00 6.39 C ATOM 763 CD1 LEU A 51 -5.634 -6.807 14.834 1.00 6.17 C ATOM 764 CD2 LEU A 51 -6.001 -8.659 13.194 1.00 6.43 C ATOM 0 H LEU A 51 -5.637 -5.531 10.998 1.00 5.70 H new ATOM 0 HA LEU A 51 -7.400 -7.753 11.160 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -6.929 -5.352 12.962 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -7.942 -6.714 13.396 1.00 6.49 H new ATOM 0 HG LEU A 51 -4.966 -6.834 12.810 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -4.760 -7.337 15.212 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -5.478 -5.733 14.933 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -6.513 -7.100 15.408 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -5.122 -9.165 13.594 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -6.889 -8.997 13.728 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -6.104 -8.893 12.134 1.00 6.43 H new ATOM 776 N ASN A 52 -8.698 -4.813 10.580 1.00 6.71 N ATOM 777 CA ASN A 52 -9.924 -4.123 10.192 1.00 7.39 C ATOM 778 C ASN A 52 -10.435 -4.625 8.847 1.00 7.94 C ATOM 779 O ASN A 52 -11.637 -4.608 8.582 1.00 8.70 O ATOM 780 CB ASN A 52 -9.698 -2.610 10.135 1.00 7.10 C ATOM 781 CG ASN A 52 -9.656 -1.978 11.512 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.593 -1.850 12.120 1.00 7.08 O ATOM 783 ND2 ASN A 52 -10.818 -1.576 12.013 1.00 7.21 N ATOM 0 H ASN A 52 -7.856 -4.239 10.533 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.679 -4.338 10.948 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.762 -2.405 9.616 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.494 -2.149 9.551 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -10.853 -1.142 12.935 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -11.676 -1.701 11.475 1.00 7.21 H new ATOM 790 N THR A 53 -9.514 -5.071 8.006 1.00 7.71 N ATOM 791 CA THR A 53 -9.869 -5.580 6.686 1.00 8.40 C ATOM 792 C THR A 53 -9.798 -7.105 6.636 1.00 8.70 C ATOM 793 O THR A 53 -10.114 -7.717 5.615 1.00 9.31 O ATOM 794 CB THR A 53 -8.941 -5.004 5.604 1.00 8.44 C ATOM 795 OG1 THR A 53 -7.619 -5.535 5.758 1.00 7.93 O ATOM 796 CG2 THR A 53 -8.893 -3.489 5.699 1.00 8.38 C ATOM 0 H THR A 53 -8.515 -5.092 8.212 1.00 7.71 H new ATOM 0 HA THR A 53 -10.894 -5.265 6.493 1.00 8.40 H new ATOM 0 HB THR A 53 -9.333 -5.286 4.627 1.00 8.44 H new ATOM 0 HG1 THR A 53 -6.970 -4.801 5.765 1.00 7.93 H new ATOM 0 HG21 THR A 53 -8.232 -3.097 4.926 1.00 8.38 H new ATOM 0 HG22 THR A 53 -9.895 -3.084 5.559 1.00 8.38 H new ATOM 0 HG23 THR A 53 -8.518 -3.198 6.680 1.00 8.38 H new ATOM 804 N GLY A 54 -9.383 -7.713 7.743 1.00 8.39 N ATOM 805 CA GLY A 54 -9.288 -9.160 7.803 1.00 8.75 C ATOM 806 C GLY A 54 -8.270 -9.723 6.831 1.00 8.83 C ATOM 807 O GLY A 54 -8.443 -10.825 6.312 1.00 9.34 O ATOM 0 H GLY A 54 -9.111 -7.230 8.599 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -9.021 -9.460 8.816 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -10.265 -9.593 7.590 1.00 8.75 H new ATOM 811 N GLN A 55 -7.203 -8.968 6.582 1.00 8.43 N ATOM 812 CA GLN A 55 -6.159 -9.407 5.663 1.00 8.55 C ATOM 813 C GLN A 55 -4.975 -10.002 6.419 1.00 7.96 C ATOM 814 O GLN A 55 -4.664 -9.582 7.534 1.00 7.58 O ATOM 815 CB GLN A 55 -5.689 -8.239 4.794 1.00 8.86 C ATOM 816 CG GLN A 55 -6.757 -7.722 3.842 1.00 9.52 C ATOM 817 CD GLN A 55 -7.315 -8.801 2.929 1.00 10.46 C ATOM 818 OE1 GLN A 55 -8.489 -8.765 2.558 1.00 10.94 O ATOM 819 NE2 GLN A 55 -6.478 -9.763 2.551 1.00 10.88 N ATOM 0 H GLN A 55 -7.040 -8.053 7.002 1.00 8.43 H new ATOM 0 HA GLN A 55 -6.581 -10.182 5.023 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -5.364 -7.424 5.440 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -4.820 -8.553 4.216 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -7.572 -7.287 4.421 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -6.336 -6.922 3.234 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -5.513 -9.757 2.880 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -6.801 -10.506 1.932 1.00 10.88 H new ATOM 828 N ASP A 56 -4.323 -10.986 5.809 1.00 7.99 N ATOM 829 CA ASP A 56 -3.172 -11.636 6.423 1.00 7.51 C ATOM 830 C ASP A 56 -1.922 -10.774 6.280 1.00 7.22 C ATOM 831 O ASP A 56 -1.769 -10.045 5.300 1.00 7.41 O ATOM 832 CB ASP A 56 -2.937 -13.008 5.788 1.00 7.78 C ATOM 833 CG ASP A 56 -4.126 -13.933 5.951 1.00 8.18 C ATOM 834 OD1 ASP A 56 -4.187 -14.649 6.973 1.00 8.69 O ATOM 835 OD2 ASP A 56 -4.999 -13.941 5.057 1.00 8.18 O1- ATOM 0 H ASP A 56 -4.572 -11.351 4.890 1.00 7.99 H new ATOM 0 HA ASP A 56 -3.381 -11.767 7.485 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -2.721 -12.882 4.727 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -2.058 -13.468 6.239 1.00 7.78 H new ATOM 840 N SER A 57 -1.032 -10.861 7.263 1.00 6.95 N ATOM 841 CA SER A 57 0.205 -10.088 7.243 1.00 6.82 C ATOM 842 C SER A 57 1.331 -10.841 7.945 1.00 6.34 C ATOM 843 O SER A 57 1.090 -11.620 8.867 1.00 6.22 O ATOM 844 CB SER A 57 -0.009 -8.729 7.912 1.00 7.25 C ATOM 845 OG SER A 57 -1.009 -7.982 7.241 1.00 7.82 O ATOM 0 H SER A 57 -1.144 -11.458 8.082 1.00 6.95 H new ATOM 0 HA SER A 57 0.490 -9.934 6.202 1.00 6.82 H new ATOM 0 HB2 SER A 57 -0.296 -8.874 8.953 1.00 7.25 H new ATOM 0 HB3 SER A 57 0.927 -8.170 7.914 1.00 7.25 H new ATOM 0 HG SER A 57 -1.018 -7.064 7.585 1.00 7.82 H new ATOM 851 N GLY A 58 2.560 -10.602 7.500 1.00 6.22 N ATOM 852 CA GLY A 58 3.706 -11.264 8.096 1.00 5.88 C ATOM 853 C GLY A 58 4.980 -10.454 7.955 1.00 5.94 C ATOM 854 O GLY A 58 5.310 -9.650 8.826 1.00 5.81 O ATOM 0 H GLY A 58 2.783 -9.962 6.738 1.00 6.22 H new ATOM 0 HA2 GLY A 58 3.509 -11.445 9.153 1.00 5.88 H new ATOM 0 HA3 GLY A 58 3.844 -12.238 7.627 1.00 5.88 H new ATOM 858 N VAL A 59 5.696 -10.667 6.856 1.00 6.39 N ATOM 859 CA VAL A 59 6.941 -9.951 6.604 1.00 6.72 C ATOM 860 C VAL A 59 6.684 -8.672 5.814 1.00 5.91 C ATOM 861 O VAL A 59 7.401 -7.681 5.966 1.00 6.11 O ATOM 862 CB VAL A 59 7.946 -10.827 5.832 1.00 7.80 C ATOM 863 CG1 VAL A 59 9.278 -10.108 5.676 1.00 8.32 C ATOM 864 CG2 VAL A 59 8.134 -12.165 6.531 1.00 8.69 C ATOM 0 H VAL A 59 5.435 -11.330 6.126 1.00 6.39 H new ATOM 0 HA VAL A 59 7.366 -9.697 7.575 1.00 6.72 H new ATOM 0 HB VAL A 59 7.544 -11.014 4.836 1.00 7.80 H new ATOM 0 HG11 VAL A 59 9.973 -10.744 5.128 1.00 8.32 H new ATOM 0 HG12 VAL A 59 9.128 -9.178 5.127 1.00 8.32 H new ATOM 0 HG13 VAL A 59 9.689 -9.886 6.661 1.00 8.32 H new ATOM 0 HG21 VAL A 59 8.847 -12.771 5.972 1.00 8.69 H new ATOM 0 HG22 VAL A 59 8.512 -11.999 7.540 1.00 8.69 H new ATOM 0 HG23 VAL A 59 7.178 -12.686 6.583 1.00 8.69 H new ATOM 874 N TRP A 60 5.658 -8.699 4.970 1.00 5.23 N ATOM 875 CA TRP A 60 5.307 -7.541 4.155 1.00 4.68 C ATOM 876 C TRP A 60 4.264 -6.677 4.858 1.00 3.77 C ATOM 877 O TRP A 60 3.331 -7.192 5.473 1.00 3.70 O ATOM 878 CB TRP A 60 4.776 -7.992 2.793 1.00 5.13 C ATOM 879 CG TRP A 60 5.769 -8.788 2.003 1.00 6.01 C ATOM 880 CD1 TRP A 60 6.012 -10.128 2.102 1.00 6.56 C ATOM 881 CD2 TRP A 60 6.655 -8.293 0.992 1.00 6.74 C ATOM 882 NE1 TRP A 60 6.993 -10.497 1.214 1.00 7.52 N ATOM 883 CE2 TRP A 60 7.404 -9.389 0.521 1.00 7.62 C ATOM 884 CE3 TRP A 60 6.886 -7.031 0.438 1.00 6.96 C ATOM 885 CZ2 TRP A 60 8.367 -9.257 -0.476 1.00 8.57 C ATOM 886 CZ3 TRP A 60 7.842 -6.902 -0.552 1.00 7.95 C ATOM 887 CH2 TRP A 60 8.572 -8.011 -1.001 1.00 8.69 C ATOM 0 H TRP A 60 5.055 -9.510 4.832 1.00 5.23 H new ATOM 0 HA TRP A 60 6.208 -6.945 4.008 1.00 4.68 H new ATOM 0 HB2 TRP A 60 3.877 -8.590 2.941 1.00 5.13 H new ATOM 0 HB3 TRP A 60 4.483 -7.115 2.216 1.00 5.13 H new ATOM 0 HD1 TRP A 60 5.507 -10.800 2.780 1.00 6.56 H new ATOM 0 HE1 TRP A 60 7.356 -11.442 1.091 1.00 7.52 H new ATOM 0 HE3 TRP A 60 6.327 -6.171 0.777 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 8.933 -10.109 -0.823 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 8.029 -5.931 -0.986 1.00 7.95 H new ATOM 0 HH2 TRP A 60 9.311 -7.879 -1.777 1.00 8.69 H new ATOM 898 N GLY A 61 4.430 -5.362 4.763 1.00 3.53 N ATOM 899 CA GLY A 61 3.495 -4.450 5.394 1.00 3.00 C ATOM 900 C GLY A 61 2.130 -4.473 4.736 1.00 2.29 C ATOM 901 O GLY A 61 2.016 -4.302 3.523 1.00 2.56 O ATOM 0 H GLY A 61 5.195 -4.912 4.260 1.00 3.53 H new ATOM 0 HA2 GLY A 61 3.392 -4.711 6.447 1.00 3.00 H new ATOM 0 HA3 GLY A 61 3.897 -3.438 5.355 1.00 3.00 H new ATOM 905 N GLY A 62 1.092 -4.687 5.541 1.00 2.03 N ATOM 906 CA GLY A 62 -0.265 -4.727 5.020 1.00 1.67 C ATOM 907 C GLY A 62 -0.562 -3.595 4.051 1.00 1.78 C ATOM 908 O GLY A 62 -0.241 -2.437 4.317 1.00 2.57 O ATOM 0 H GLY A 62 1.167 -4.834 6.548 1.00 2.03 H new ATOM 0 HA2 GLY A 62 -0.427 -5.680 4.517 1.00 1.67 H new ATOM 0 HA3 GLY A 62 -0.969 -4.681 5.851 1.00 1.67 H new ATOM 912 N MET A 63 -1.176 -3.940 2.926 1.00 1.47 N ATOM 913 CA MET A 63 -1.522 -2.959 1.902 1.00 1.74 C ATOM 914 C MET A 63 -3.024 -2.925 1.653 1.00 1.64 C ATOM 915 O MET A 63 -3.759 -3.817 2.076 1.00 1.80 O ATOM 916 CB MET A 63 -0.798 -3.274 0.596 1.00 2.36 C ATOM 917 CG MET A 63 0.509 -2.527 0.433 1.00 3.35 C ATOM 918 SD MET A 63 1.435 -3.070 -1.014 1.00 4.59 S ATOM 919 CE MET A 63 1.441 -4.844 -0.762 1.00 5.21 C ATOM 0 H MET A 63 -1.446 -4.897 2.698 1.00 1.47 H new ATOM 0 HA MET A 63 -1.208 -1.980 2.265 1.00 1.74 H new ATOM 0 HB2 MET A 63 -0.603 -4.345 0.547 1.00 2.36 H new ATOM 0 HB3 MET A 63 -1.453 -3.031 -0.241 1.00 2.36 H new ATOM 0 HG2 MET A 63 0.306 -1.459 0.351 1.00 3.35 H new ATOM 0 HG3 MET A 63 1.119 -2.668 1.325 1.00 3.35 H new ATOM 0 HE1 MET A 63 2.362 -5.266 -1.165 1.00 5.21 H new ATOM 0 HE2 MET A 63 1.379 -5.060 0.305 1.00 5.21 H new ATOM 0 HE3 MET A 63 0.586 -5.287 -1.272 1.00 5.21 H new ATOM 929 N SER A 64 -3.468 -1.884 0.960 1.00 2.06 N ATOM 930 CA SER A 64 -4.872 -1.715 0.642 1.00 2.41 C ATOM 931 C SER A 64 -5.251 -2.520 -0.592 1.00 2.12 C ATOM 932 O SER A 64 -4.393 -2.970 -1.356 1.00 1.74 O ATOM 933 CB SER A 64 -5.194 -0.236 0.423 1.00 3.08 C ATOM 934 OG SER A 64 -4.488 0.280 -0.691 1.00 3.03 O ATOM 0 H SER A 64 -2.866 -1.140 0.607 1.00 2.06 H new ATOM 0 HA SER A 64 -5.456 -2.084 1.485 1.00 2.41 H new ATOM 0 HB2 SER A 64 -6.266 -0.113 0.267 1.00 3.08 H new ATOM 0 HB3 SER A 64 -4.935 0.332 1.317 1.00 3.08 H new ATOM 0 HG SER A 64 -4.632 1.248 -0.750 1.00 3.03 H new ATOM 940 N GLU A 65 -6.547 -2.685 -0.779 1.00 2.58 N ATOM 941 CA GLU A 65 -7.075 -3.429 -1.916 1.00 2.63 C ATOM 942 C GLU A 65 -6.713 -2.737 -3.225 1.00 2.32 C ATOM 943 O GLU A 65 -6.482 -3.391 -4.242 1.00 2.22 O ATOM 944 CB GLU A 65 -8.594 -3.568 -1.802 1.00 3.25 C ATOM 945 CG GLU A 65 -9.046 -4.290 -0.543 1.00 3.84 C ATOM 946 CD GLU A 65 -8.498 -5.701 -0.453 1.00 4.32 C ATOM 947 OE1 GLU A 65 -7.395 -5.875 0.106 1.00 4.57 O ATOM 948 OE2 GLU A 65 -9.173 -6.633 -0.940 1.00 4.81 O1- ATOM 0 H GLU A 65 -7.262 -2.312 -0.154 1.00 2.58 H new ATOM 0 HA GLU A 65 -6.627 -4.423 -1.911 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -9.044 -2.575 -1.823 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -8.968 -4.106 -2.673 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -8.726 -3.723 0.331 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -10.135 -4.325 -0.519 1.00 3.84 H new ATOM 955 N ASP A 66 -6.664 -1.410 -3.190 1.00 2.33 N ATOM 956 CA ASP A 66 -6.325 -0.627 -4.371 1.00 2.18 C ATOM 957 C ASP A 66 -4.912 -0.953 -4.830 1.00 1.80 C ATOM 958 O ASP A 66 -4.634 -1.057 -6.025 1.00 1.73 O ATOM 959 CB ASP A 66 -6.444 0.867 -4.068 1.00 2.47 C ATOM 960 CG ASP A 66 -7.859 1.273 -3.712 1.00 2.95 C ATOM 961 OD1 ASP A 66 -8.155 1.398 -2.504 1.00 3.41 O ATOM 962 OD2 ASP A 66 -8.672 1.465 -4.637 1.00 3.23 O1- ATOM 0 H ASP A 66 -6.855 -0.854 -2.356 1.00 2.33 H new ATOM 0 HA ASP A 66 -7.023 -0.881 -5.169 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -5.778 1.122 -3.244 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -6.112 1.438 -4.935 1.00 2.47 H new ATOM 967 N GLU A 67 -4.030 -1.117 -3.859 1.00 1.65 N ATOM 968 CA GLU A 67 -2.636 -1.439 -4.127 1.00 1.46 C ATOM 969 C GLU A 67 -2.518 -2.836 -4.719 1.00 1.50 C ATOM 970 O GLU A 67 -1.707 -3.077 -5.614 1.00 1.58 O ATOM 971 CB GLU A 67 -1.816 -1.334 -2.841 1.00 1.46 C ATOM 972 CG GLU A 67 -1.822 0.063 -2.244 1.00 1.92 C ATOM 973 CD GLU A 67 -1.200 0.120 -0.863 1.00 2.66 C ATOM 974 OE1 GLU A 67 -1.949 0.019 0.130 1.00 3.17 O ATOM 975 OE2 GLU A 67 0.036 0.273 -0.772 1.00 3.32 O1- ATOM 0 H GLU A 67 -4.256 -1.032 -2.868 1.00 1.65 H new ATOM 0 HA GLU A 67 -2.245 -0.724 -4.851 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -2.209 -2.038 -2.108 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -0.788 -1.630 -3.047 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -1.282 0.738 -2.908 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -2.849 0.424 -2.189 1.00 1.92 H new ATOM 982 N ARG A 68 -3.331 -3.757 -4.213 1.00 1.69 N ATOM 983 CA ARG A 68 -3.321 -5.131 -4.701 1.00 1.98 C ATOM 984 C ARG A 68 -3.703 -5.181 -6.178 1.00 2.02 C ATOM 985 O ARG A 68 -3.073 -5.882 -6.969 1.00 2.19 O ATOM 986 CB ARG A 68 -4.285 -5.993 -3.883 1.00 2.33 C ATOM 987 CG ARG A 68 -3.934 -6.064 -2.406 1.00 2.67 C ATOM 988 CD ARG A 68 -2.575 -6.708 -2.185 1.00 3.03 C ATOM 989 NE ARG A 68 -2.220 -6.764 -0.770 1.00 3.92 N ATOM 990 CZ ARG A 68 -1.064 -7.244 -0.314 1.00 4.62 C ATOM 991 NH1 ARG A 68 -0.153 -7.711 -1.157 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -0.820 -7.256 0.990 1.00 5.64 N ATOM 0 H ARG A 68 -4.003 -3.578 -3.467 1.00 1.69 H new ATOM 0 HA ARG A 68 -2.311 -5.525 -4.589 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -5.294 -5.595 -3.989 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -4.295 -7.002 -4.294 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -3.935 -5.060 -1.982 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -4.698 -6.634 -1.877 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -2.581 -7.717 -2.598 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -1.815 -6.146 -2.728 1.00 3.03 H new ATOM 0 HE ARG A 68 -2.897 -6.415 -0.091 1.00 3.92 H new ATOM 0 HH11 ARG A 68 -0.336 -7.704 -2.161 1.00 4.63 H new ATOM 0 HH12 ARG A 68 0.730 -8.077 -0.802 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -1.517 -6.898 1.643 1.00 5.64 H new ATOM 0 HH22 ARG A 68 0.065 -7.623 1.340 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.737 -4.427 -6.544 1.00 1.95 N ATOM 1007 CA ARG A 69 -5.206 -4.387 -7.926 1.00 2.02 C ATOM 1008 C ARG A 69 -4.144 -3.800 -8.852 1.00 1.88 C ATOM 1009 O ARG A 69 -3.925 -4.299 -9.956 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.493 -3.567 -8.025 1.00 2.06 C ATOM 1011 CG ARG A 69 -7.638 -4.128 -7.199 1.00 2.39 C ATOM 1012 CD ARG A 69 -8.014 -5.531 -7.646 1.00 2.79 C ATOM 1013 NE ARG A 69 -9.111 -6.083 -6.856 1.00 3.21 N ATOM 1014 CZ ARG A 69 -9.630 -7.294 -7.052 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -9.153 -8.081 -8.008 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -10.627 -7.719 -6.288 1.00 4.43 N ATOM 0 H ARG A 69 -5.266 -3.836 -5.903 1.00 1.95 H new ATOM 0 HA ARG A 69 -5.407 -5.411 -8.241 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -6.289 -2.546 -7.702 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -6.801 -3.515 -9.069 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.355 -4.144 -6.147 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -8.505 -3.473 -7.285 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -8.299 -5.512 -8.698 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -7.144 -6.183 -7.563 1.00 2.79 H new ATOM 0 HE ARG A 69 -9.503 -5.508 -6.110 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -8.385 -7.760 -8.597 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -9.554 -9.007 -8.154 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -10.996 -7.119 -5.551 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -11.025 -8.646 -6.438 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.487 -2.739 -8.394 1.00 1.68 N ATOM 1031 CA ALA A 70 -2.449 -2.082 -9.181 1.00 1.64 C ATOM 1032 C ALA A 70 -1.305 -3.042 -9.495 1.00 1.79 C ATOM 1033 O ALA A 70 -0.807 -3.102 -10.622 1.00 1.95 O ATOM 1034 CB ALA A 70 -1.923 -0.879 -8.424 1.00 1.49 C ATOM 0 H ALA A 70 -3.655 -2.316 -7.481 1.00 1.68 H new ATOM 0 HA ALA A 70 -2.886 -1.758 -10.126 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -1.148 -0.389 -9.013 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -2.738 -0.178 -8.243 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -1.504 -1.203 -7.471 1.00 1.49 H new ATOM 1040 N LEU A 71 -0.918 -3.807 -8.488 1.00 1.82 N ATOM 1041 CA LEU A 71 0.169 -4.772 -8.619 1.00 2.05 C ATOM 1042 C LEU A 71 -0.240 -5.926 -9.530 1.00 2.34 C ATOM 1043 O LEU A 71 0.508 -6.319 -10.426 1.00 2.55 O ATOM 1044 CB LEU A 71 0.562 -5.306 -7.238 1.00 2.08 C ATOM 1045 CG LEU A 71 1.845 -6.143 -7.190 1.00 2.34 C ATOM 1046 CD1 LEU A 71 1.628 -7.505 -7.835 1.00 3.12 C ATOM 1047 CD2 LEU A 71 2.987 -5.406 -7.872 1.00 2.12 C ATOM 0 H LEU A 71 -1.343 -3.780 -7.561 1.00 1.82 H new ATOM 0 HA LEU A 71 1.026 -4.269 -9.066 1.00 2.05 H new ATOM 0 HB2 LEU A 71 0.676 -4.460 -6.561 1.00 2.08 H new ATOM 0 HB3 LEU A 71 -0.260 -5.912 -6.856 1.00 2.08 H new ATOM 0 HG LEU A 71 2.110 -6.301 -6.144 1.00 2.34 H new ATOM 0 HD11 LEU A 71 2.552 -8.081 -7.789 1.00 3.12 H new ATOM 0 HD12 LEU A 71 0.841 -8.039 -7.302 1.00 3.12 H new ATOM 0 HD13 LEU A 71 1.335 -7.372 -8.876 1.00 3.12 H new ATOM 0 HD21 LEU A 71 3.890 -6.015 -7.829 1.00 2.12 H new ATOM 0 HD22 LEU A 71 2.727 -5.216 -8.913 1.00 2.12 H new ATOM 0 HD23 LEU A 71 3.164 -4.458 -7.363 1.00 2.12 H new ATOM 1059 N LYS A 72 -1.437 -6.456 -9.302 1.00 2.40 N ATOM 1060 CA LYS A 72 -1.945 -7.563 -10.103 1.00 2.71 C ATOM 1061 C LYS A 72 -2.105 -7.149 -11.558 1.00 2.70 C ATOM 1062 O LYS A 72 -1.958 -7.965 -12.467 1.00 2.97 O ATOM 1063 CB LYS A 72 -3.279 -8.065 -9.546 1.00 2.82 C ATOM 1064 CG LYS A 72 -3.133 -9.211 -8.556 1.00 2.97 C ATOM 1065 CD LYS A 72 -2.244 -8.829 -7.384 1.00 3.44 C ATOM 1066 CE LYS A 72 -2.007 -10.011 -6.457 1.00 4.03 C ATOM 1067 NZ LYS A 72 -1.138 -9.649 -5.304 1.00 5.17 N1+ ATOM 0 H LYS A 72 -2.072 -6.137 -8.570 1.00 2.40 H new ATOM 0 HA LYS A 72 -1.220 -8.375 -10.053 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -3.794 -7.238 -9.058 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -3.910 -8.389 -10.374 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -4.117 -9.502 -8.187 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -2.713 -10.080 -9.064 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -1.288 -8.459 -7.756 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -2.706 -8.014 -6.826 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -2.964 -10.380 -6.088 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -1.546 -10.825 -7.017 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -1.001 -10.482 -4.697 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -0.215 -9.321 -5.654 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -1.589 -8.890 -4.754 1.00 5.17 H new ATOM 1081 N ARG A 73 -2.406 -5.877 -11.770 1.00 2.43 N ATOM 1082 CA ARG A 73 -2.576 -5.353 -13.118 1.00 2.46 C ATOM 1083 C ARG A 73 -1.230 -5.280 -13.827 1.00 2.55 C ATOM 1084 O ARG A 73 -1.143 -5.482 -15.039 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.229 -3.970 -13.086 1.00 2.26 C ATOM 1086 CG ARG A 73 -3.630 -3.462 -14.462 1.00 2.46 C ATOM 1087 CD ARG A 73 -4.336 -2.118 -14.380 1.00 2.75 C ATOM 1088 NE ARG A 73 -5.496 -2.160 -13.492 1.00 2.78 N ATOM 1089 CZ ARG A 73 -6.724 -2.491 -13.887 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -6.957 -2.831 -15.149 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -7.722 -2.490 -13.014 1.00 3.93 N ATOM 0 H ARG A 73 -2.537 -5.189 -11.028 1.00 2.43 H new ATOM 0 HA ARG A 73 -3.231 -6.029 -13.667 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -4.112 -4.008 -12.449 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -2.538 -3.260 -12.631 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -2.743 -3.370 -15.089 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -4.285 -4.189 -14.942 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -3.636 -1.362 -14.025 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -4.654 -1.815 -15.377 1.00 2.75 H new ATOM 0 HE ARG A 73 -5.357 -1.921 -12.510 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.193 -2.840 -15.824 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -7.900 -3.083 -15.443 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -7.549 -2.236 -12.041 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -8.663 -2.743 -13.315 1.00 3.93 H new ATOM 1105 N ARG A 74 -0.179 -4.991 -13.063 1.00 2.47 N ATOM 1106 CA ARG A 74 1.167 -4.905 -13.622 1.00 2.62 C ATOM 1107 C ARG A 74 1.650 -6.279 -14.074 1.00 2.91 C ATOM 1108 O ARG A 74 2.239 -6.420 -15.145 1.00 3.11 O ATOM 1109 CB ARG A 74 2.140 -4.328 -12.594 1.00 2.56 C ATOM 1110 CG ARG A 74 1.925 -2.850 -12.316 1.00 2.63 C ATOM 1111 CD ARG A 74 2.928 -2.322 -11.304 1.00 3.24 C ATOM 1112 NE ARG A 74 4.305 -2.457 -11.774 1.00 3.74 N ATOM 1113 CZ ARG A 74 5.068 -3.525 -11.550 1.00 4.48 C ATOM 1114 NH1 ARG A 74 4.588 -4.568 -10.882 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 6.315 -3.555 -12.002 1.00 5.14 N ATOM 0 H ARG A 74 -0.233 -4.813 -12.060 1.00 2.47 H new ATOM 0 HA ARG A 74 1.131 -4.242 -14.486 1.00 2.62 H new ATOM 0 HB2 ARG A 74 2.041 -4.883 -11.661 1.00 2.56 H new ATOM 0 HB3 ARG A 74 3.160 -4.478 -12.947 1.00 2.56 H new ATOM 0 HG2 ARG A 74 2.014 -2.287 -13.245 1.00 2.63 H new ATOM 0 HG3 ARG A 74 0.913 -2.692 -11.943 1.00 2.63 H new ATOM 0 HD2 ARG A 74 2.717 -1.273 -11.098 1.00 3.24 H new ATOM 0 HD3 ARG A 74 2.812 -2.861 -10.364 1.00 3.24 H new ATOM 0 HE ARG A 74 4.707 -1.685 -12.307 1.00 3.74 H new ATOM 0 HH11 ARG A 74 3.628 -4.555 -10.536 1.00 4.89 H new ATOM 0 HH12 ARG A 74 5.179 -5.382 -10.715 1.00 4.89 H new ATOM 0 HH21 ARG A 74 6.689 -2.760 -12.521 1.00 5.14 H new ATOM 0 HH22 ARG A 74 6.900 -4.373 -11.831 1.00 5.14 H new ATOM 1129 N ASN A 75 1.396 -7.290 -13.249 1.00 2.97 N ATOM 1130 CA ASN A 75 1.804 -8.654 -13.564 1.00 3.31 C ATOM 1131 C ASN A 75 0.944 -9.232 -14.682 1.00 3.49 C ATOM 1132 O ASN A 75 1.417 -10.028 -15.494 1.00 3.76 O ATOM 1133 CB ASN A 75 1.704 -9.540 -12.319 1.00 3.37 C ATOM 1134 CG ASN A 75 2.662 -9.123 -11.216 1.00 3.32 C ATOM 1135 OD1 ASN A 75 2.333 -9.213 -10.032 1.00 3.40 O ATOM 1136 ND2 ASN A 75 3.856 -8.676 -11.591 1.00 3.55 N ATOM 0 H ASN A 75 0.910 -7.190 -12.358 1.00 2.97 H new ATOM 0 HA ASN A 75 2.840 -8.629 -13.901 1.00 3.31 H new ATOM 0 HB2 ASN A 75 0.683 -9.508 -11.938 1.00 3.37 H new ATOM 0 HB3 ASN A 75 1.908 -10.574 -12.598 1.00 3.37 H new ATOM 0 HD21 ASN A 75 4.538 -8.392 -10.888 1.00 3.55 H new ATOM 0 HD22 ASN A 75 4.090 -8.617 -12.582 1.00 3.55 H new ATOM 1143 N ALA A 76 -0.320 -8.827 -14.718 1.00 3.38 N ATOM 1144 CA ALA A 76 -1.247 -9.305 -15.738 1.00 3.59 C ATOM 1145 C ALA A 76 -1.242 -8.389 -16.957 1.00 4.38 C ATOM 1146 O ALA A 76 -1.224 -8.855 -18.096 1.00 4.92 O ATOM 1147 CB ALA A 76 -2.651 -9.414 -15.164 1.00 3.28 C ATOM 0 H ALA A 76 -0.727 -8.169 -14.053 1.00 3.38 H new ATOM 0 HA ALA A 76 -0.919 -10.294 -16.058 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -3.333 -9.772 -15.936 1.00 3.28 H new ATOM 0 HB2 ALA A 76 -2.649 -10.114 -14.328 1.00 3.28 H new ATOM 0 HB3 ALA A 76 -2.979 -8.434 -14.816 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.478 1.150 6.426 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.335 -0.484 6.747 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 1.952 2.197 6.588 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.806 0.778 4.309 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 0.845 0.612 5.380 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.507 2.775 5.088 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.047 -0.782 5.306 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.087 1.106 8.204 1.00 9.54 S